78 |
|
end type EAMTypeList |
79 |
|
|
80 |
|
|
81 |
< |
type (eamTypeList) :: EAMList |
81 |
> |
type (eamTypeList), save :: EAMList |
82 |
|
|
83 |
|
!! standard eam stuff |
84 |
|
|
164 |
|
integer :: alloc_stat |
165 |
|
integer :: number_r, number_rho |
166 |
|
|
167 |
+ |
|
168 |
+ |
status = 0 |
169 |
|
if (EAMList%currentAddition == 0) then |
170 |
|
call handleError("init_EAM_FF","No members in EAMList") |
171 |
|
status = -1 |
172 |
|
return |
173 |
|
end if |
174 |
|
|
175 |
< |
|
174 |
< |
|
175 |
> |
|
176 |
|
do i = 1, EAMList%currentAddition |
177 |
|
|
178 |
|
! Build array of r values |
235 |
|
! EAMList%EAMParam(i)s%eam_atype_map(eam_atype(i)) = i |
236 |
|
! end do |
237 |
|
!! Allocate arrays for force calculation |
238 |
< |
call allocateEAM(alloc_stat) |
239 |
< |
if (alloc_stat /= 0 ) then |
240 |
< |
status = -1 |
241 |
< |
return |
242 |
< |
endif |
243 |
< |
|
238 |
> |
|
239 |
> |
call allocateEAM(alloc_stat) |
240 |
> |
if (alloc_stat /= 0 ) then |
241 |
> |
write(*,*) "allocateEAM failed" |
242 |
> |
status = -1 |
243 |
> |
return |
244 |
> |
endif |
245 |
> |
|
246 |
|
end subroutine init_EAM_FF |
247 |
|
|
248 |
|
!! routine checks to see if array is allocated, deallocates array if allocated |
259 |
|
|
260 |
|
|
261 |
|
nlocal = getNlocal() |
262 |
< |
|
262 |
> |
status = 0 |
263 |
|
#ifdef IS_MPI |
264 |
|
nrow = getNrow(plan_row) |
265 |
|
ncol = getNcol(plan_col) |
835 |
|
#endif |
836 |
|
|
837 |
|
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
835 |
– |
|
838 |
|
|
837 |
– |
|
838 |
– |
|
839 |
|
tau_Temp(1) = tau_Temp(1) - d(1) * fx |
840 |
|
tau_Temp(2) = tau_Temp(2) - d(1) * fy |
841 |
|
tau_Temp(3) = tau_Temp(3) - d(1) * fz |